Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1552008
Preview
Coordinates | 1552008.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C39 H63 Th |
---|---|
Calculated formula | C39 H63 Th |
SMILES | [Th]123456789%10%11%12([c]%13([c]1[c]2([cH]3[cH]4%13)C(C)(C)C)C(C)(C)C)([c]1([cH]5[c]6([cH]7[cH]81)C(C)(C)C)C(C)(C)C)[c]1([cH]9[c]%10([cH]%11[cH]%121)C(C)(C)C)C(C)(C)C |
Title of publication | Actinide covalency measured by pulsed electron paramagnetic resonance spectroscopy |
Authors of publication | Alasdair Formanuik; Ana-Maria Ariciu; Fabrizio Ortu; Reece Beekmeyer; Andrew Kerridge; Floriana Tuna; Eric J. L. McInnes; David P. Mills |
Journal of publication | Nature Chemistry |
Year of publication | 2017 |
Journal volume | 9 |
Pages of publication | 578 - 583 |
a | 10.7341 ± 0.0003 Å |
b | 19.6772 ± 0.0006 Å |
c | 17.8417 ± 0.0005 Å |
α | 90° |
β | 104.847 ± 0.003° |
γ | 90° |
Cell volume | 3642.65 ± 0.19 Å3 |
Cell temperature | 150.01 ± 0.11 K |
Ambient diffraction temperature | 150.01 ± 0.11 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.048 |
Residual factor for significantly intense reflections | 0.0358 |
Weighted residual factors for significantly intense reflections | 0.0611 |
Weighted residual factors for all reflections included in the refinement | 0.0652 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1552008.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.